5-(tripropoxymethyl)tridecanenitrile

C23H45NO3 — CID 152551065

IUPAC5-(tripropoxymethyl)tridecanenitrile
SMILESCCCCCCCCC(CCCC#N)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C23H45NO3/c1-5-9-10-11-12-13-16-22(17-14-15-18-24)23(25-19-6-2,26-20-7-3)27-21-8-4/h22H,5-17,19-21H2,1-4H3
InChIKeyYNMNCOIZERBDKA-UHFFFAOYSA-N
MW383.62 g/mol
LogP6.98
Rot. Bonds20

About 5-(tripropoxymethyl)tridecanenitrile

5-(tripropoxymethyl)tridecanenitrile (PubChem CID 152551065) has the molecular formula C23H45NO3 and a molecular weight of 383.62 g/mol. Its IUPAC name is 5-(tripropoxymethyl)tridecanenitrile.

Molecular Properties

Compound Name5-(tripropoxymethyl)tridecanenitrile
PubChem CID152551065
Molecular FormulaC23H45NO3
Molecular Weight383.62 g/mol
Exact Mass383.34
IUPAC Name5-(tripropoxymethyl)tridecanenitrile
SMILESCCCCCCCCC(CCCC#N)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C23H45NO3/c1-5-9-10-11-12-13-16-22(17-14-15-18-24)23(25-19-6-2,26-20-7-3)27-21-8-4/h22H,5-17,19-21H2,1-4H3
InChIKeyYNMNCOIZERBDKA-UHFFFAOYSA-N
XLogP6.98
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-iodo-4-(tripropoxymethyl)dodecane
CID 151194630
1-iodo-5-(tripropoxymethyl)tridecane
CID 150356922
3-[3-(trimethoxymethyl)decoxy]propanenitrile
CID 152608959
1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
CID 172758790
1-(1-ethoxyethoxy)-4-(tripropoxymethyl)dodecane
CID 150837931
1-propoxy-4-(triethoxymethyl)dodecane
CID 151853083
5-(tripropoxymethyl)tridec-1-enylbenzene
CID 152662617
2-decoxy-1,1,1-tripropoxydecane
CID 161487302
N-[4-(tripropoxymethyl)dodecyl]aniline
CID 151444668
11-(tributoxymethyl)nonadec-1-ene
CID 151298820
octadecanenitrile
CID 12532
undecanenitrile
CID 16722

Frequently Asked Questions

What is the IUPAC name of 5-(tripropoxymethyl)tridecanenitrile?
The IUPAC name of 5-(tripropoxymethyl)tridecanenitrile (CID 152551065) is 5-(tripropoxymethyl)tridecanenitrile.
What is the SMILES notation for 5-(tripropoxymethyl)tridecanenitrile?
The canonical SMILES for 5-(tripropoxymethyl)tridecanenitrile is CCCCCCCCC(CCCC#N)C(OCCC)(OCCC)OCCC.
What is the InChIKey of 5-(tripropoxymethyl)tridecanenitrile?
The InChIKey is YNMNCOIZERBDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO3/c1-5-9-10-11-12-13-16-22(17-14-15-18-24)23(25-19-6-2,26-20-7-3)27-21-8-4/h22H,5-17,19-21H2,1-4H3.
What are the key properties of 5-(tripropoxymethyl)tridecanenitrile?
5-(tripropoxymethyl)tridecanenitrile has a molecular weight of 383.62 g/mol, XLogP of 6.98, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tripropoxymethyl)tridecanenitrile is sourced from PubChem (CID 152551065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).